MMsINC Database Search


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MMsINC code: MMs01336237

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C19H22N2O6S/c22-18(20-13-16-5-4-12-26-16)14-27-19(23)15-6-8-17(9-7-15)28(24,25)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4548 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -4.12636	SlogP: 2.1938	Reactive groups: 0

Topological Properties
Globularity: 0.0309394	Sterimol/B1: 3.43865	Sterimol/B2: 4.35734	Sterimol/B3: 4.58627
Sterimol/B4: 4.94378	Sterimol/L: 22.3859

Surface and Volume Properties
Accessible surface: 682.758	Positive charged surface: 409.702	Negative charged surface: 273.056	Volume: 362.875
Hydrophobic surface: 520.994	Hydrophilic surface: 161.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.